data_A1I4Q
# 
_chem_comp.id                                    A1I4Q 
_chem_comp.name                                  "(3S)-3-(3,4-dihydro-2H-quinolin-1-yl)piperidine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-26 
_chem_comp.pdbx_modified_date                    2025-10-24 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        244.289 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I4Q 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9HTN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1I4Q C1  C1  C 0 1 N N N N N N 23.282 12.712 26.251 3.429  0.698  0.445  C1  A1I4Q 1  
A1I4Q C2  C2  C 0 1 N N N N N N 24.478 12.851 27.135 2.304  1.631  0.809  C2  A1I4Q 2  
A1I4Q C3  C3  C 0 1 N N N N N N 24.410 14.047 28.074 0.986  0.850  0.821  C3  A1I4Q 3  
A1I4Q C4  C4  C 0 1 N N S N N N 24.026 15.335 27.344 0.807  0.174  -0.543 C4  A1I4Q 4  
A1I4Q C5  C5  C 0 1 Y N N N N N 25.039 17.290 28.626 -1.544 0.105  -0.345 C5  A1I4Q 5  
A1I4Q O1  O1  O 0 1 N N N N N N 22.988 11.668 25.689 4.543  0.917  0.869  O1  A1I4Q 6  
A1I4Q O2  O2  O 0 1 N N N N N N 22.141 16.054 26.010 1.890  -1.665 -1.528 O2  A1I4Q 7  
A1I4Q N1  N1  N 0 1 N N N N N N 23.914 16.442 28.350 -0.397 -0.668 -0.519 N1  A1I4Q 8  
A1I4Q C6  C6  C 0 1 Y N N N N N 26.258 17.126 27.937 -1.564 1.375  -0.926 C6  A1I4Q 9  
A1I4Q C7  C7  C 0 1 Y N N N N N 27.364 17.913 28.259 -2.673 2.183  -0.799 C7  A1I4Q 10 
A1I4Q C8  C8  C 0 1 Y N N N N N 27.284 18.848 29.268 -3.775 1.737  -0.091 C8  A1I4Q 11 
A1I4Q C9  C9  C 0 1 Y N N N N N 26.091 19.000 29.965 -3.760 0.483  0.488  C9  A1I4Q 12 
A1I4Q C10 C10 C 0 1 Y N N N N N 24.970 18.227 29.678 -2.647 -0.334 0.366  C10 A1I4Q 13 
A1I4Q C11 C11 C 0 1 N N N N N N 23.727 18.395 30.495 -2.683 -1.688 1.029  C11 A1I4Q 14 
A1I4Q C12 C12 C 0 1 N N N N N N 22.512 17.754 29.908 -1.561 -2.565 0.470  C12 A1I4Q 15 
A1I4Q C13 C13 C 0 1 N N N N N N 22.768 16.409 29.253 -0.269 -1.738 0.472  C13 A1I4Q 16 
A1I4Q C14 C14 C 0 1 N N N N N N 22.797 15.133 26.464 2.013  -0.680 -0.833 C14 A1I4Q 17 
A1I4Q N2  N2  N 0 1 N N N N N N 22.513 13.843 26.070 3.220  -0.373 -0.334 N2  A1I4Q 18 
A1I4Q H1  H1  H 0 1 N N N N N N 24.569 11.938 27.742 2.487  2.053  1.798  H1  A1I4Q 19 
A1I4Q H2  H2  H 0 1 N N N N N N 25.369 12.959 26.499 2.245  2.434  0.075  H2  A1I4Q 20 
A1I4Q H3  H3  H 0 1 N N N N N N 23.660 13.844 28.852 1.017  0.092  1.604  H3  A1I4Q 21 
A1I4Q H4  H4  H 0 1 N N N N N N 25.396 14.186 28.542 0.157  1.533  1.006  H4  A1I4Q 22 
A1I4Q H5  H5  H 0 1 N N N N N N 24.862 15.585 26.675 0.704  0.936  -1.316 H5  A1I4Q 23 
A1I4Q H6  H6  H 0 1 N N N N N N 26.336 16.386 27.154 -0.705 1.726  -1.479 H6  A1I4Q 24 
A1I4Q H7  H7  H 0 1 N N N N N N 28.288 17.789 27.714 -2.682 3.163  -1.251 H7  A1I4Q 25 
A1I4Q H8  H8  H 0 1 N N N N N N 28.141 19.457 29.515 -4.646 2.368  0.009  H8  A1I4Q 26 
A1I4Q H9  H9  H 0 1 N N N N N N 26.032 19.738 30.751 -4.621 0.138  1.040  H9  A1I4Q 27 
A1I4Q H10 H10 H 0 1 N N N N N N 23.904 17.953 31.486 -2.548 -1.568 2.104  H10 A1I4Q 28 
A1I4Q H11 H11 H 0 1 N N N N N N 23.530 19.472 30.604 -3.645 -2.162 0.834  H11 A1I4Q 29 
A1I4Q H12 H12 H 0 1 N N N N N N 22.097 18.433 29.149 -1.434 -3.447 1.098  H12 A1I4Q 30 
A1I4Q H13 H13 H 0 1 N N N N N N 21.776 17.610 30.713 -1.803 -2.870 -0.548 H13 A1I4Q 31 
A1I4Q H14 H14 H 0 1 N N N N N N 21.875 16.119 28.680 0.575  -2.378 0.212  H14 A1I4Q 32 
A1I4Q H15 H15 H 0 1 N N N N N N 22.958 15.663 30.039 -0.113 -1.306 1.460  H15 A1I4Q 33 
A1I4Q H16 H16 H 0 1 N N N N N N 21.643 13.711 25.595 3.973  -0.945 -0.552 H16 A1I4Q 34 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1I4Q O1  C1  DOUB N N 1  
A1I4Q O2  C14 DOUB N N 2  
A1I4Q N2  C1  SING N N 3  
A1I4Q N2  C14 SING N N 4  
A1I4Q C1  C2  SING N N 5  
A1I4Q C14 C4  SING N N 6  
A1I4Q C2  C3  SING N N 7  
A1I4Q C4  C3  SING N N 8  
A1I4Q C4  N1  SING N N 9  
A1I4Q C6  C7  DOUB Y N 10 
A1I4Q C6  C5  SING Y N 11 
A1I4Q C7  C8  SING Y N 12 
A1I4Q N1  C5  SING N N 13 
A1I4Q N1  C13 SING N N 14 
A1I4Q C5  C10 DOUB Y N 15 
A1I4Q C13 C12 SING N N 16 
A1I4Q C8  C9  DOUB Y N 17 
A1I4Q C10 C9  SING Y N 18 
A1I4Q C10 C11 SING N N 19 
A1I4Q C12 C11 SING N N 20 
A1I4Q C2  H1  SING N N 21 
A1I4Q C2  H2  SING N N 22 
A1I4Q C3  H3  SING N N 23 
A1I4Q C3  H4  SING N N 24 
A1I4Q C4  H5  SING N N 25 
A1I4Q C6  H6  SING N N 26 
A1I4Q C7  H7  SING N N 27 
A1I4Q C8  H8  SING N N 28 
A1I4Q C9  H9  SING N N 29 
A1I4Q C11 H10 SING N N 30 
A1I4Q C11 H11 SING N N 31 
A1I4Q C12 H12 SING N N 32 
A1I4Q C12 H13 SING N N 33 
A1I4Q C13 H14 SING N N 34 
A1I4Q C13 H15 SING N N 35 
A1I4Q N2  H16 SING N N 36 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1I4Q InChI            InChI                1.06  "InChI=1S/C14H16N2O2/c17-13-8-7-12(14(18)15-13)16-9-3-5-10-4-1-2-6-11(10)16/h1-2,4,6,12H,3,5,7-9H2,(H,15,17,18)/t12-/m0/s1" 
A1I4Q InChIKey         InChI                1.06  CTVSVGOYYDMZNQ-LBPRGKRZSA-N                                                                                                 
A1I4Q SMILES_CANONICAL CACTVS               3.385 "O=C1CC[C@H](N2CCCc3ccccc23)C(=O)N1"                                                                                        
A1I4Q SMILES           CACTVS               3.385 "O=C1CC[CH](N2CCCc3ccccc23)C(=O)N1"                                                                                         
A1I4Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CCCN2[C@H]3CCC(=O)NC3=O"                                                                                        
A1I4Q SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CCCN2C3CCC(=O)NC3=O"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1I4Q 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(3~{S})-3-(3,4-dihydro-2~{H}-quinolin-1-yl)piperidine-2,6-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I4Q "Create component" 2025-02-26 PDBE 
A1I4Q "Initial release"  2025-10-29 RCSB 
# 
